2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C20H16BrFN2OS — CID 16719157

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cccnc1SCc1cccc(Br)c1
InChIInChI=1S/C20H16BrFN2OS/c21-16-4-1-3-15(11-16)13-26-20-18(5-2-10-23-20)19(25)24-12-14-6-8-17(22)9-7-14/h1-11H,12-13H2,(H,24,25)
InChIKeyUDCYGPKQYMJBFC-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.21
Rot. Bonds6

About 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 16719157) has the molecular formula C20H16BrFN2OS and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID16719157
Molecular FormulaC20H16BrFN2OS
Molecular Weight431.33 g/mol
Exact Mass430.02
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cccnc1SCc1cccc(Br)c1
InChIInChI=1S/C20H16BrFN2OS/c21-16-4-1-3-15(11-16)13-26-20-18(5-2-10-23-20)19(25)24-12-14-6-8-17(22)9-7-14/h1-11H,12-13H2,(H,24,25)
InChIKeyUDCYGPKQYMJBFC-UHFFFAOYSA-N
XLogP5.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
CID 4249713
2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
CID 3683864
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67521454
N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55979342
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55972508
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(naphthalen-2-ylmethyl)pyridine-3-carboxamide
CID 67521339
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55757903
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 55760593
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 141230980

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 16719157) is 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccc(F)cc1)c1cccnc1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is UDCYGPKQYMJBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2OS/c21-16-4-1-3-15(11-16)13-26-20-18(5-2-10-23-20)19(25)24-12-14-6-8-17(22)9-7-14/h1-11H,12-13H2,(H,24,25).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 431.33 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 16719157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).